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Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

Deep learning methods for the prediction of molecular excitation spectra are presented. For the example of the electronic density of states of 132k organic molecules, three different neural network architectures: multilayer perceptron (MLP), convolutional neural network (CNN), and deep tensor neural...

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Dades bibliogràfiques
Publicat a:Adv Sci (Weinh)
Autors principals: Ghosh, Kunal, Stuke, Annika, Todorović, Milica, Jørgensen, Peter Bjørn, Schmidt, Mikkel N., Vehtari, Aki, Rinke, Patrick
Format: Artigo
Idioma:Inglês
Publicat: John Wiley and Sons Inc. 2019
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6498126/
https://ncbi.nlm.nih.gov/pubmed/31065514
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/advs.201801367
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